The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states

Cembran et al. 10.1073/pnas.0408723102.

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Supporting Figure 5
Supporting Figure 6

Supporting Figure 5

Fig. 5. Computed scan of the chloride anion along the chromophore chain, with its structure frozen at the TM₁ (a) and TM₂ (b) geometries. The counterion has been moved in the molecular plane containing the nitrogen atom and the first four carbons and fixed each step at a distance of 5.25 Å from nitrogen or carbon atoms for positions 1-3, while for position 4 it is placed at 5.25 Å from the middle of the C_4-C₅ bond. Reported energies are CASPT2/6-31G* values and refer to S₀ FC₁ and FC₂, respectively (see Table 1).

Supporting Figure 6

Fig. 6. S₁-optimized central bond twisted structures for the conical intersection CI (a) and the minimum TM₁ (b). Geometrical parameters are given in Å and degrees.